There has been an increasing interest for investigations in the field of molecularly imprinted polymers (MIP’s) as synthetic affinity material [1]. Molecular imprinting is a templatepolymerization which induces receptor-like binding sites in otherwise non-selective polymeric materials. Thus, adsorbentmaterial is created which can hold highly specific binding sites towards the template molecule used during the imprinting process. A large variety of different chemical compounds havebeen successfully used as molecular templates in non-covalent imprinting processes, including amino acids, drugs, fertilizers, biocides and peptides [2]. Calculation of nuclear quadrupole coupling constants (s) of nuclei with spin ≥ 1 is a powerful tool to estimate the electronic and structural properties [3].